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cif出现B类和C类错误如何解释

作者 sunshine0516
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审稿人提出了B类和C类错误,该怎么合理解释,求大神帮忙!谢谢

The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.

   Alert level B
PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as .        mixed PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .                198 A**3


Alert level C
ABSTY03_ALERT_1_C        The _exptl_absorpt_correction_type has been given as none.
However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied.
From the CIF: _exptl_absorpt_correction_T_min        0.826 From the CIF: _exptl_absorpt_correction_T_max        0.886
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)        Zn1        --        O3        ..                7.3 su PLAT242_ALERT_2_C Check Low        Ueq as Compared to Neighbors for                C39 PLAT244_ALERT_4_C Low        ’Solvent’ Ueq as Compared to Neighbors of                Cl1 PLAT341_ALERT_3_C Low Bond Precision on        C-C Bonds ...............        0.0093 Ang

以下是合成路线图:

cif出现B类和C类错误如何解释
QQ图片20190212132502.png 返回小木虫查看更多

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  • Tab呱呱

    这需要你重新填写cif:
    PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as .        mixed
    这条警告是按照你填写的加氢方式为混合加氢,而没有列出氢原子的相关偏差。
    PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .                198 A**3
    这条警告可能你的结构存在孔道,所以存在很多无序的残峰,使用platon可消除
    ABSTY03_ALERT_1_C        The _exptl_absorpt_correction_type has been given as none.
    However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied.
    From the CIF: _exptl_absorpt_correction_T_min        0.826 From the CIF: _exptl_absorpt_correction_T_max        0.886
    这条警告说明你没有填写吸收校正类型
    其余部分自行精修,

  • czyzsu

    楼上讲得很对。楼主可以将CIF文件到ccdc检查,出现的错误网站上有相应解决办法的提示。祝好运!

  • sunshine0516

    引用回帖:
    2楼: Originally posted by Tab呱呱 at 2019-02-12 15:17:05
    这需要你重新填写cif:
    PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as .        mixed
    这条警告是按照你填写的加氢方式为混合加氢,而没有列出氢原子的相关偏差。
    PLAT601_ALERT_2_B Stru ...

    感谢大神回复!不知您是否能帮忙精修?可以给辛苦费,再次感谢您的回复!

  • Tab呱呱

    引用回帖:
    4楼: Originally posted by sunshine0516 at 2019-02-14 13:46:44
    感谢大神回复!不知您是否能帮忙精修?可以给辛苦费,再次感谢您的回复!...

    精修是可以的,不收费

  • sunshine0516

    引用回帖:
    5楼: Originally posted by Tab呱呱 at 2019-02-15 09:26:36
    精修是可以的,不收费...

    谢谢您!已经解决了。

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